GENERAL INFO

Title: 000274128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.246091688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3632 2.6435 0.5061 5.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1930 -85.7937 -72.1090 -2.8571 0.1298 -3.3450

JOB |

Energies

Energy Value Units
SCF Done: -571.246076973 Eh
Zero-point correction 0.191278 Eh
Thermal correction to Energy 0.203835 Eh
Thermal correction to Enthalpy 0.204780 Eh
Thermal correction to Gibbs Free Energy 0.152099 Eh
Sum of electronic and zero-point Energies -571.054799 Eh
Sum of electronic and thermal Energies -571.042242 Eh
Sum of electronic and thermal Enthalpies -571.041297 Eh
Sum of electronic and thermal Free Energies -571.093978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4219 -2.5941 0.0050 5.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9804 -86.7042 -71.3533 -1.7406 0.0075 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License